4-메틸옥탄 산
4-메틸옥탄산 · 4-메틸옥탄산(4-METHYLOCTANOICACID) · FEMA 3575 · HIRCINOIC ACID · 4-METHYLCAPRYLIC ACID · (4S)-4-methyloctanoate · 4-Methyl-n-octanoic Acid · (±)-4-Methyloctanoic acid
식별자 및 물리적 특성
| CAS No. | 54947-74-9 |
|---|---|
| 분자식 | C9H18O2 |
| 평균 분자량 | 158.24 g/mol |
| 단동위원소 질량 | 158.13067982 g/mol |
| SMILES | CCCCC(C)CCC(=O)O |
| InChIKey | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| PubChem CID | 62089 |
| ChEBI | CHEBI:179879 |
| EC No. | 259-404-2 |
| DTXSID | DTXSID70866453 |
| 현지명 | 4-메틸옥탄 산 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 110 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Density |
| 향료 | Fragrance Ingredient (4-Methyloctanoic acid) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.900-0.908 (20 °C/20 °C)0.91 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | (in ethanol)클로로포름(약간), DMSO(적게), 에틸아세테이트(약간)에 용해됨 |
| 끓는 점 | 149 °C (22 mmHg)149 °C22 mm Hg(lit.) |
| 굴절률 | 1.433-1.440n20/D 1.433(lit.) |
| Physical Description | clear, colourless liquid with a goat, costus, mutton odour |
| 녹는점 | -29.5°C (estimate) |
| FEMA | 3575 | 4-METHYLOCTANOIC ACID |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 4.78±0.10(Predicted) |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Light yellow to Light orange |
| 냄새 | 프로필렌 글리콜 중 10.00%. 지방 왁스 곰팡내 나는 플라스틱 유제품 크림 같은 우유 |
| 향취 유형 | 지방이 많은 |
| 생물학적 소스 | synthetic |
| JECFA Number | 271 |
| BRN | 1755426 |
| 주요 응용 | 향료 및 향 |
| InChI | 1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) |
| InChIKey | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| SMILES | CCCCC(C)CCC(O)=O |
| LogP(분배 계수) | 3.25 |
| NIST | 4-Methyloctanoic acid(54947-74-9) |
| EPA | 4-Methyloctanoic acid (54947-74-9) |
화학적 성질
4-Methyloctanoic acid has a fatty, musty, plastic odor. This compound is also reported to have a goat, costus, mutton odor
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.1% (2 of 1470) of reports.DangerH314 (99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1470 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Octanoic acid, 4-methyl-Regulation (EC) No 1831/2003 (amended)Octanoic acid, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Skin Corr. 1A (99.9%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3265 8/PG 3 |
| 관세 코드 | 2915 90 70 |
| 위험 문구(R) | 34-36/37/38-21/22 |
| 위험 표시 | C,Xi,Xn |
| 안전 문구(S) | 26-36/37/39-45 |
| 포장분류 | III |
| 위험 등급 | 8Eye Dam. 1Skin Corr. 1B |
| 기존화학 물질 | KE-24535 |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
개요
4-Methyloctanoic acid, also known as Hircinoic Acid, presents as a colorless to pale-yellow oil. It is slightly soluble in chloroform, DMSO and ethyl acetate. Store in a tightly closed container in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. This substance is stable under recommended storage conditions. 4-Methyloctanoic Acid is incompatible with strong oxidizing agents as well as strong bases. This chemical causes severe skin burns and eye damage.
출처
Reported found in cooked mutton fat, raw and cooked mutton, lamb, and blue, cheddar, parmesan, provolone and romano cheeses
일반 설명
4-Methyloctanoic acid is a branched fatty acid commonly used in the flavor and fragrance industries. This compound gives sweaty and goaty flavors to the mutton meat and goat′s milk cheese, respectively.